ChemSpider 2D Image | (2E,4Z,6R,8Z,10E,14E,17S,18E,20E)-20-(Carboxymethyl)-6-methoxy-2,5,17-trimethyl-2,4,8,10,14,18,20-docosaheptaenedioic acid | C28H38O7

(2E,4Z,6R,8Z,10E,14E,17S,18E,20E)-20-(Carboxymethyl)-6-methoxy-2,5,17-trimethyl-2,4,8,10,14,18,20-docosaheptaenedioic acid

  • Molecular FormulaC28H38O7
  • Average mass486.597 Da
  • Monoisotopic mass486.261749 Da
  • ChemSpider ID23344858
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2E,4Z,6R,8Z,10E,14E,17S,18E,20E)-20-(Carboxymethyl)-6-methoxy-2,5,17-trimethyl-2,4,8,10,14,18,20-docosaheptaendisäure [German] [ACD/IUPAC Name]
(2E,4Z,6R,8Z,10E,14E,17S,18E,20E)-20-(Carboxymethyl)-6-methoxy-2,5,17-trimethyl-2,4,8,10,14,18,20-docosaheptaenedioic acid [ACD/IUPAC Name]
2,4,8,10,14,18,20-Docosaheptaenedioic acid, 20-(carboxymethyl)-6-methoxy-2,5,17-trimethyl-, (2E,4Z,6R,8Z,10E,14E,17S,18E,20E)- [ACD/Index Name]
Acide (2E,4Z,6R,8Z,10E,14E,17S,18E,20E)-20-(carboxyméthyl)-6-méthoxy-2,5,17-triméthyl-2,4,8,10,14,18,20-docosaheptaènedioïque [French] [ACD/IUPAC Name]
isobongkrekic acid

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 715.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 113.8±6.0 kJ/mol
Flash Point: 231.0±26.4 °C
Index of Refraction: 1.545
Molar Refractivity: 138.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 5.48
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 4.81
ACD/KOC (pH 5.5): 15.93
ACD/LogD (pH 7.4): -0.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 121 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 436.4±3.0 cm3

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